2,5-dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzene-1-sulfonamide

• ChemBase ID: 4963
• Molecular Formular: C13H7Cl3N2O3S
• Molecular Mass: 377.63028
• Monoisotopic Mass: 375.92429613
• SMILES: c1cc(cc(c1Cl)S(=O)(=O)Nc1nc2cc(Cl)ccc2o1)Cl
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)Nc1oc2c(n1)cc(cc2)Cl)Cl
• InChI: InChI=1S/C13H7Cl3N2O3S/c14-7-2-4-11-10(5-7)17-13(21-11)18-22(19,20)12-6-8(15)1-3-9(12)16/h1-6H,(H,17,18)
• InChIKey: JCXZHFCBNFFHRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 2,5-dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzenesulfonamide
• Synonyms: 2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE

Database IDs

• PubChem SID: 160968395; 99443783
• PubChem CID: 6102820

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5762415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2730613
• LogD (pH = 7.4): 3.6649516
• Log P: 4.3039145
• Molar Refractivity: 83.443 cm^3
• Polarizability: 34.464676 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.18
• LOG S: -4.3
• Solubility (Water): 1.88e-02 g/l

DETAILS

DrugBank - DB07312

Drug information: experimental